(4-(benzyloxy)phenyl)(5-chloro-4-fluoro-2-methoxyphenyl)methanone

ID: ALA4531766

PubChem CID: 126962384

Max Phase: Preclinical

Molecular Formula: C21H16ClFO3

Molecular Weight: 370.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(F)c(Cl)cc1C(=O)c1ccc(OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C21H16ClFO3/c1-25-20-12-19(23)18(22)11-17(20)21(24)15-7-9-16(10-8-15)26-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3

Standard InChI Key:  MHQONQPNJVEDAQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   24.3878   -4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0955   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6801   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3878   -5.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8018   -4.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5090   -4.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5094   -3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7968   -2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0925   -3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6850   -3.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9781   -2.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2694   -3.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2721   -4.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9795   -4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7993   -5.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5057   -5.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7939   -2.0434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.2166   -2.8595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.5612   -2.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5601   -2.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8519   -1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8546   -0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1472   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4391   -0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4428   -1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1508   -2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  2  1  0
  3 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  3  1  0
  5 15  1  0
 15 16  1  0
  8 17  1  0
  7 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531766

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 370.81

Molecular Weight (Monoisotopic): 370.0772

AlogP: 5.30

#Rotatable Bonds: 6

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.59

CX LogD: 5.59

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.10

References

1. Mey ASJS, Juárez-Jiménez J, Hennessy A, Michel J..  (2016)  Blinded predictions of binding modes and energies of HSP90-α ligands for the 2015 D3R grand challenge.,  24  (20): [PMID:27485604] [10.1016/j.bmc.2016.07.044]

Source

Source(1):

• Scientific Literature